1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one

C22H33NO4 — CID 173184984

About 1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one

1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 173184984) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
• PubChem CID: 173184984
• Molecular Formula: C22H33NO4
• Molecular Weight: 375.51 g/mol
• Exact Mass: 375.24
• IUPAC Name: 1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
• SMILES: COc1ccc([C@@H]2CN(C(=O)C(C)C)C[C@@]2(C)[C@@H](C)O)cc1OCC1CC1
• InChI: InChI=1S/C22H33NO4/c1-14(2)21(25)23-11-18(22(4,13-23)15(3)24)17-8-9-19(26-5)20(10-17)27-12-16-6-7-16/h8-10,14-16,18,24H,6-7,11-13H2,1-5H3/t15-,18+,22+/m1/s1
• InChIKey: LZHDJYWVWYJWDB-QRFQSNJMSA-N
• XLogP: 3.45
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.51
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one (CID 173184984) is 1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one is COc1ccc([C@@H]2CN(C(=O)C(C)C)C[C@@]2(C)[C@@H](C)O)cc1OCC1CC1.

What is the InChIKey of 1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one?

The InChIKey is LZHDJYWVWYJWDB-QRFQSNJMSA-N. The full InChI is InChI=1S/C22H33NO4/c1-14(2)21(25)23-11-18(22(4,13-23)15(3)24)17-8-9-19(26-5)20(10-17)27-12-16-6-7-16/h8-10,14-16,18,24H,6-7,11-13H2,1-5H3/t15-,18+,22+/m1/s1.

What are the key properties of 1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one?

1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 375.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 173184984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).